Article
Chemistry, Physical
Li Sun
Summary: The adhesion energy, interfacial energy, interfacial fracture toughness, electronic structure, and valence bond of the Fe3O4 (001)/FeCr2O4 (001) interface were studied using first principles density functional method. Among 12 interface models with different terminal combinations, Model E composed of Fe3O4 (001) - FeO termination/FeCr2O4 (001) - Fe termination showed the maximum adhesion work and highest interfacial fracture toughness, making it the most stable thermodynamically. The electronic structure revealed the presence of ionic covalent and metallic bonds at the interface.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Review
Physics, Multidisciplinary
A. G. Roca, J. F. Lopez-Barbera, A. Lafuente, F. Ozel, E. Fantechi, J. Muro-Cruces, M. Hemadi, B. Sepulveda, J. Nogues
Summary: Nanotherapies, particularly photothermal therapy using iron oxide nanoparticles, have gained increasing interest in cancer treatment due to their high efficacy and reduced side effects. The photothermal performance of iron oxide nanoparticles varies depending on the light wavelength and physiochemical properties. Fe3O4 nanoparticles tend to perform better than gamma-Fe2O3 counterparts, especially in the second biological window. FeO, which has not been explored in photothermal therapy, shows promising absorption properties. Furthermore, the enhanced properties of iron oxide nanoparticles in the second spectral window have potential applications beyond cancer treatment.
PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS
(2023)
Article
Green & Sustainable Science & Technology
Boris Kichatov, Alexey Korshunov, Vladimir Sudakov, Alexandr Golubkov, Dmitriy Smovzh, Salavat Sakhapov, Mikhail Skirda
Summary: Wastewater pollution with organic compounds is a serious threat to human health. Micro/nanomotors, specifically manganese-based ones, have advantages such as high catalytic activity, powerful motion, and low cost, making them a possible solution to this problem. By introducing ferromagnetic elements, the motion speed and controllability of these micro/nanomotors can be increased. The synthesis of magnetic catalytic micromotors with remarkable photocatalytic properties was demonstrated using a plasma-arc method and subsequent annealing.
ADVANCED SUSTAINABLE SYSTEMS
(2023)
Article
Engineering, Environmental
Qiming Tang, Kevin Huang
Summary: Green Steel is a new technology that uses renewable derived Green Hydrogen to produce steel and achieve zero carbon emissions. This study investigates the kinetics of iron ore reduction and finds that the one-step reduction reactions follow the Johnson-Mehl-Avrami phase transformation model.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Xiaohui Yan, Gang Li, Kai Shen, Congwei Wang, Kaiying Wang
Summary: Nanostructured hematite shows promise as a semiconductor for PEC water oxidation but suffers from inadequate charge separation and sluggish kinetics. In this study, a nanotubular Fe2O3/Fe3O4 p-n heterojunction with dual IEFs is prepared, which promotes charge carrier separation/migration and enhances PEC performance. The addition of In2O3 clusters forms a second IEF and further improves the hole-collection efficiency. The composite photoanode achieves a state-of-the-art current density and a superior photon-to-current efficiency, making it a potential candidate for efficient PEC catalysts.
Article
Chemistry, Physical
Tereza Sojkova, Giusy M. R. Rizzo, Alessandro Di Girolamo, Sahitya K. Avugadda, Nisarg Soni, Nathalie B. Milbrandt, Yu Hsin Tsai, Ivo Kubena, Martin Sojka, Niccolo Silvestri, Anna Cristina Samia, Roman Groger, Teresa Pellegrino
Summary: We synthesized magnetite nanocubes (NCs) with a size range of 16-23 nm by thermal decomposition method and thermal treatment. Different annealing methods were used to induce phase transformation. The effects of NC size and annealing on magnetic properties were investigated. The heating efficiency of NCs in viscous media was also studied. The 20 nm NCs annealed in organic solvent exhibited the highest heating capabilities. The 24 nm NCs annealed in water achieved very high heating efficiency. All annealed NC samples demonstrated a viscous-independent SAR performance.
CHEMISTRY OF MATERIALS
(2023)
Article
Environmental Sciences
Huseyin Tombuloglu, Norah Albenayyan, Yassine Slimani, Sultan Akhtar, Guzin Tombuloglu, Munirah Almessiere, Abdulhadi Baykal, Ismail Ercan, Hussein Sabit, Ayyar Manikandan
Summary: This study compared the efficacy and fate of different iron oxide nanoparticles on barley growth, revealing that gamma-Fe2O3 and Fe3O4 nanoparticles significantly improved germination rate, plant biomass, and pigmentation. While they have great potential as nanofertilizers in breeding programs, caution should be taken due to their potential unknown effects on other organisms.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2022)
Article
Engineering, Environmental
Yiqun Chen, Baitian Zeng, Lingxuan Lai, Liting Luo, Pengchao Xie, Qing Shao, Zizheng Liu, Jun Ma
Summary: In this study, FeO was used to construct an advanced oxidation process for sulfite (S(IV)) activation. The performance of the FeO/S(IV) system was investigated using the antidepressant fluoxetine (FLX) as the target. The results showed that up to 84.4% of FLX could be rapidly eliminated under optimized reaction conditions. The activation of S(IV) was found to be primarily attributed to the released Fe2+ from FeO. The study also proposed a degradation pathway for FLX and demonstrated the reusability and applicability of the FeO/S(IV) system in real water.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Nuclear Science & Technology
Aleksandr Tsybanev, Kristof Gladinez, Jun Lim, Alessandro Marino, Nele Moelans, Alexander Aerts
Summary: It is crucial to have a comprehensive understanding of the coolant chemistry in liquid lead-bismuth eutectic (LBE) to ensure the reliability of LBE technology. This study has identified the presence of hematite (Fe2O3) as an important oxide in LBE, in addition to the previously confirmed magnetite (Fe3O4). The formation of Fe2O3 through the reaction of Fe3O4 with dissolved oxygen explains the observed oxygen trends. This finding highlights the importance of considering additional oxygen consumption in LBE cooling strategies.
PROGRESS IN NUCLEAR ENERGY
(2023)
Article
Energy & Fuels
Yongzheng Guo, Kaiyue Ren, Aizhu Wei, Chun Tao, Weixing Huang, Peng Zhao, Dejian Wu
Summary: Iron powder is a promising alternative to fossil fuels in a low-carbon economy. The explosion characteristics of iron dust were studied, and adding small amounts of iron oxides can reduce the explosion severity and sensitivity of iron dust. The addition of 5% oxide has an obvious inhibition effect, and increasing the oxide concentration to 10% further increases the inerting effect. However, increasing dust concentration weakens the inhibiting effect. The MEC data determined by different methods are comparable.
Article
Chemistry, Multidisciplinary
Asifur Rahman, Seju Kang, Sean McGinnis, Peter J. Vikesland
Summary: This study compared the environmental impacts of FeOx-NPs produced through seven common synthesis routes using a cradle-to-gate life cycle assessment. The results showed that physical and biological synthesis routes had higher environmental impacts, while chemical synthesis routes had lower impacts, except for the thermal decomposition method.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2022)
Article
Materials Science, Multidisciplinary
Saeki Yamamuro, Toshiro Tanaka
Summary: A new method is presented for fabricating ferrite-based bi-magnetic nanoparticles with non-core/shell morphology through a lamella-based phase separation process induced by the eutectoid reaction. The fabrication process is based on the decomposition of chemically synthesized FeO nanoparticles into a nanoscale mixture of a ferromagnetic metal and a ferrimagnetic spinel ferrite. Room-temperature magnetization measurements suggest that the two magnetic phases could be magnetically exchange-coupled, offering potential for tuning the magnetic properties of spinel ferrites through the substitution of constituent metal ions.
Article
Chemistry, Physical
Yuan Shu, Tingkai Zhao, Yatao Li, Lei Yang, Xianghong Li, Guyue Feng, Weiyu Jia, Fa Luo
Summary: Porous Fe/FeO/Fe2O3 nanorods/RGO composites (FFORGO) were synthesized by anchoring FeO(OH) nanorods on graphene oxide (GO) through dopamine polymerization followed by thermal reduction treatment, and showed enhanced electromagnetic wave absorption ability through multiple dipole polarization, interface polarization and enhanced conductive loss. The EM wave absorption property was optimized by tuning the GO addition.
APPLIED SURFACE SCIENCE
(2023)
Article
Multidisciplinary Sciences
Yanfei Zeng, Xinyi Zhang, Xianxing Mao, Pei Kang Shen, Douglas R. MacFarlane
Summary: The Ni-Fe battery is a promising alternative to lithium-ion batteries due to its long life, high reliability, and eco-friendly characteristics. By controlling the valence state of iron and coupling with carbon, the issues of passivation and self-discharge of the iron anode can be solved. The hybrid anode developed shows high specific capacity and cyclic stability, with a Ni-Fe button battery exhibiting specific device energy and good capacity retention and coulombic efficiency.
Article
Biochemistry & Molecular Biology
Ahmed Al-Shami, Anass Sibari, Zouhir Mansouri, Majid El Kassaoui, Abdallah El Kenz, Abdelilah Benyoussef, Mohammed Loulidi, Mustapha Jouiad, Amine El Moutaouakil, Omar Mounkachi
Summary: We report on theoretical investigations of a methylammonium lead halide perovskite system loaded with iron oxide and aluminum zinc oxide (ZnO:Al/MAPbI(3)/Fe2O3) as a potential photocatalyst. The heterostructure achieves a high hydrogen production yield through a z-scheme photocatalysis mechanism. The Fe2O3:MAPbI(3) heterojunction acts as an electron donor, favoring the hydrogen evolution reaction (HER), while the ZnO:Al compound acts as a shield against ions, preventing surface degradation of MAPbI(3) and improving charge transfer.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Physical
Jason L. Baker, Changyong Park, Curtis Kenney-Benson, Vineet Kumar Sharma, V Kanchana, G. Vaitheeswaran, Chris J. Pickard, Andrew Cornelius, Nenad Velisavljevic, Ravhi S. Kumar
Summary: In this study, high-pressure experiments and theoretical calculations were conducted on the half-Heusler material TiNiSn, revealing a 15% increase in the relative dimensionless figure of merit, ZT, around 3 GPa. Additionally, a new high-pressure phase was observed under high-pressure conditions.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Alison B. Altman, Alexandra D. Tamerius, Nathan Z. Koocher, Yue Meng, Chris J. Pickard, James P. S. Walsh, James M. Rondinelli, Steven D. Jacobsen, Danna E. Freedman
Summary: Incorporating bismuth into new materials can create emergent properties such as permanent magnetism, superconductivity, and nontrivial topology. By using pressure as a tunable synthetic vector, unexplored regions of phase space can be accessed to facilitate reactivity between elements that do not react under ambient conditions. The combined computational-experimental approach in high-pressure materials discovery provides a broader insight into the thermodynamic landscape and is efficient in capturing high-pressure reactivity.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Physical
Xiao Hua, Alexander S. Eggeman, Elizabeth Castillo-Martinez, Rosa Robert, Harry S. Geddes, Ziheng Lu, Chris J. Pickard, Wei Meng, Kamila M. Wiaderek, Nathalie Pereira, Glenn G. Amatucci, Paul A. Midgley, Karena W. Chapman, Ullrich Steiner, Andrew L. Goodwin, Clare P. Grey
Summary: Metal fluorides, traditionally classified as conversion materials, are instead characterized by diffusion-controlled displacement mechanisms during lithiation. A clear topological relationship between metal fluoride sublattices and LiF has been established, providing insights for the development of a wider range of isomorphic metal fluorides in lithium-ion battery cathode materials.
Review
Physics, Condensed Matter
Boeri Lilia, Richard Hennig, Peter Hirschfeld, Gianni Profeta, Antonio Sanna, Eva Zurek, Warren E. Pickett, Maximilian Amsler, Ranga Dias, Mikhail Eremets, Christoph Heil, Russell J. Hemley, Hanyu Liu, Yanming Ma, Carlo Pierleoni, Aleksey N. Kolmogorov, Nikita Rybin, Dmitry Novoselov, Vladimir Anisimov, Artem R. Oganov, Chris J. Pickard, Tiange Bi, Ryotaro Arita, Ion Errea, Camilla Pellegrini, Ryan Requist, E. K. U. Gross, Elena Roxana Margine, Stephen R. Xie, Yundi Quan, Ajinkya Hire, Laura Fanfarillo, G. R. Stewart, J. J. Hamlin, Valentin Stanev, Renato S. Gonnelli, Erik Piatti, Davide Romanin, Dario Daghero, Roser Valenti
Summary: Designing materials with advanced functionalities, particularly ambient temperature superconductors, is a major focus of contemporary solid-state physics and chemistry. This article collects contributions from experts in the field to provide an overview of the current research status and roadmap for future theoretical and experimental challenges. Achieving ambient temperature superconductivity would not only open up exciting possibilities for fundamental research, but also have significant technological implications in areas such as energy conservation and climate change.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Physics, Multidisciplinary
Defang Duan, Zhengtao Liu, Ziyue Lin, Hao Song, Hui Xie, Tian Cui, Chris J. Pickard, Maosheng Miao
Summary: Under high pressure, elements forming diatomic molecules exhibit different tendencies and transition paths in solid transformation, with F showing a unique evolution not thoroughly studied yet. The atomic transition of F involves intermediate structures that are found to be metallic and superconducting, setting F apart as an elemental superconductor.
PHYSICAL REVIEW LETTERS
(2021)
Article
Chemistry, Physical
Carla Lupo, Evan Sheridan, Edoardo Fertitta, David Dubbink, Chris J. Pickard, Cedric Weber
Summary: Using spin-assisted ab initio random structure searches, this study explores a comprehensive quantum phase diagram of archetypal interfaced Mott insulators, revealing that charge transfer induced by interfacial electronic reconstruction stabilizes high-spin and low-spin ferrous Fe2+ states. Tuning epitaxial strain allows for control over electronic state correlations, leading to a variety of quantum electronic phases. Additionally, the relationship between electronic correlations and oxygen octahedral rotations is explored, providing potential avenues for magnetic switching via THz radiations with implications for the future of spintronics technologies.
NPJ COMPUTATIONAL MATERIALS
(2021)
Article
Chemistry, Physical
Edoardo Fertitta, Sujit Das, Debalina Banerjee, Farbod Ebrahimi, Clement Barraud, Kai Du, He Tian, Chris J. Pickard, Cedric Weber, Ramamoorthy Ramesh, Peter Littlewood, David Dubbink
Summary: The study focuses on the characterization of double perovskite oxides La2TiFeO6 and La2VCuO6, exploring B-site disorder and partial charge transfer between B-site ions. Utilizing random structure sampling method, multiple phases competing due to their configurational entropy were identified. Evaluation of information encapsulated in potential energy landscape via structure sampling optimized the metric for competition of different phases.
NPJ COMPUTATIONAL MATERIALS
(2021)
Article
Chemistry, Physical
Jacob G. Lee, Chris J. Pickard, Bingqing Cheng
Summary: This study successfully simulated the high-pressure phase transition process of titanium dioxide at high temperatures by designing a machine learning potential based on an empirical model, and constructed a pressure-temperature phase diagram. The research results have important guiding significance for the synthesis and stabilization of high-pressure titanium dioxide phases.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Physics, Multidisciplinary
Zihan Zhang, Tian Cui, Michael J. Hutcheon, Alice M. Shipley, Hao Song, Mingyang Du, Vladimir Z. Kresin, Defang Duan, Chris J. Pickard, Yansun Yao
Summary: Hydrogen-based superconductors offer a way to achieve room-temperature superconductivity, but their immediate application is limited by the high pressures required. This study proposes a strategy for designing high-temperature superconductors at low pressures by alloying small-radius elements and hydrogen to form ternary H-based superconductors with alloy backbones.
PHYSICAL REVIEW LETTERS
(2022)
Article
Physics, Multidisciplinary
Cong Liu, Junjie Wang, Xin Deng, Xiaomeng Wang, Chris J. Pickard, Ravit Helled, Zhongqing Wu, Hui-Tian Wang, Dingyu Xing, Jian Sun
Summary: The reactivity and state of helium and silica under high pressure are crucial for understanding the evolution and internal structure of giant planets. By using calculations and predictions, researchers have identified four stable phases of a helium-silica compound with seven/eight-coordinated silicon atoms under the interior conditions of outer planets in the solar system. This compound exhibits different states in different planets, providing evidence for building more sophisticated interior models of giant planets.
CHINESE PHYSICS LETTERS
(2022)
Article
Chemistry, Physical
Miriam Pena-Alvarez, Jack Binns, Miriam Marques, Mikhail A. Kuzovnikov, Philip Dalladay-Simpson, Chris J. Pickard, Graeme J. Ackland, Eugene Gregoryanz, Ross T. Howie
Summary: Through high pressure diamond anvil experiments, alkaline earth tetrahydrides were synthesized and their properties were investigated. The experimental results show that the larger the host cation, the longer the hydrogen bond.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Multidisciplinary Sciences
Venkat Kapil, Christoph Schran, Andrea Zen, Ji Chen, Chris J. Pickard, Angelos Michaelides
Summary: Water confined in nanoscale cavities exhibits unique properties and presents promising applications in nanofluidics, electrolyte materials, and water desalination. However, challenges in experimentally characterizing nanoscale water and the high cost of simulations have hindered the molecular-level understanding necessary for controlling water behavior.
Article
Materials Science, Multidisciplinary
Chris J. Pickard
Summary: Structure prediction, which relies on the computation of energy landscapes, has become a crucial task in modern atomistic sciences. First-principles density functional calculations are highly reliable but computationally intensive. Machine learning potentials, or data derived potentials, offer a promising approach to describe entire energy landscapes at first-principles quality. Ab initio random structure searching is a powerful method for structure prediction, and a scheme compatible with it is described for the rapid construction of data derived potentials.
Article
Materials Science, Multidisciplinary
Jack Whaley-Baldwin, Chris J. Pickard
Summary: Using ab initio random structure searching (AIRSS), we performed a computational structure search and studied the phase diagram of elemental sulfur up to 100 TPa. Six new phases were discovered, with a transition sequence of bcc-I41/acd-cI16-α-U-hcp-A15-bcc. The critical temperature of sulfur superconductivity abruptly drops from 12 K to 0.4 K upon transition to the I41/acd phase at 1.24 TPa, and above 5 TPa, the critical temperature is found to be zero up to at least 100 TPa. The suppression of superconductivity is related to the formation of a sequence of electride phases with reduced electron-phonon coupling and charge localization.
Article
Chemistry, Physical
Hui Xie, Tianxiao Liang, Tian Cui, Xiaolei Feng, Hao Song, Da Li, Fubo Tian, Simon A. T. Redfern, Chris J. Pickard, Defang Duan
Summary: K2SiH6 is a promising hydrogen storage material with high hydrogen density and appropriate dehydrogenation temperature. Other potential hydrogen storage materials have also been found, which require further investigation under high pressure.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)